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{
"id": "mp-1022617",
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"structure_string": "Mg12 Zr2 Cu2\n1.0\n4.883273 0.000000 0.000000\n0.000000 5.952774 0.000000\n0.000000 0.000000 11.525949\nMg Zr Cu\n12 2 2\ndirect\n0.500000 0.249033 0.432574 Mg\n0.500000 0.750967 0.432574 Mg\n0.000000 0.752457 0.080898 Mg\n0.000000 0.247543 0.080898 Mg\n0.000000 0.000000 0.334684 Mg\n0.000000 0.500000 0.304988 Mg\n0.500000 0.749033 0.932574 Mg\n0.500000 0.250967 0.932574 Mg\n0.000000 0.252457 0.580898 Mg\n0.000000 0.747543 0.580898 Mg\n0.000000 0.500000 0.834684 Mg\n0.000000 0.000000 0.804988 Mg\n0.500000 0.000000 0.184379 Zr\n0.500000 0.500000 0.684379 Zr\n0.500000 0.500000 0.149002 Cu\n0.500000 0.000000 0.649002 Cu\n",
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{
"id": "mp-560645",
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"structure_string": "Ca4 Nb2 In2 O12\n1.0\n5.793877 0.000000 0.000000\n0.000000 5.577170 0.000000\n0.000000 5.592796 8.026605\nCa Nb In O\n4 2 2 12\ndirect\n0.444795 0.261644 0.752491 Ca\n0.555205 0.738356 0.247509 Ca\n0.055205 0.261644 0.252491 Ca\n0.944795 0.738356 0.747509 Ca\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.957661 0.847279 0.260796 O\n0.289089 0.376334 0.439102 O\n0.311163 0.741002 0.052722 O\n0.210911 0.376334 0.939102 O\n0.042339 0.152721 0.739204 O\n0.542339 0.847279 0.760796 O\n0.188837 0.741002 0.552722 O\n0.811163 0.258998 0.447278 O\n0.789089 0.623666 0.060898 O\n0.710911 0.623666 0.560898 O\n0.688837 0.258998 0.947278 O\n0.457661 0.152721 0.239204 O\n",
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"spacegroup": 14
},
{
"id": "mp-1386933",
"created_at": "2022-09-04T14:48:01.734090Z",
"structure_string": "Ca1 Ti4 S8\n1.0\n7.082163 -3.433928 0.000000\n7.082163 3.433928 0.000000\n5.417154 0.000000 5.709933\nCa Ti S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.258351 0.764219 0.764219 S\n0.235781 0.235781 0.741649 S\n0.741649 0.235781 0.235781 S\n0.235781 0.741649 0.235781 S\n0.264001 0.264001 0.264001 S\n0.735999 0.735999 0.735999 S\n0.764219 0.258351 0.764219 S\n0.764219 0.764219 0.258351 S\n",
"nsites": 13,
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"elements": [
"Ca",
"Ti",
"S"
],
"chemical_system": "Ca-S-Ti",
"density": 2.91816296243003,
"density_atomic": 0.04680855573709063,
"volume": 277.72700514446615,
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"formula_full": "Ca1 Ti4 S8",
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"formula_anonymous": "AB4C8",
"energy": -89.96385923,
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"spacegroup": 166
},
{
"id": "mp-768943",
"created_at": "2022-09-04T14:48:01.753570Z",
"structure_string": "Sn8 S12 O48\n1.0\n9.061198 0.000000 0.000000\n0.000000 9.222254 0.000000\n0.000000 0.000000 12.575736\nSn S O\n8 12 48\ndirect\n0.968390 0.251631 0.122714 Sn\n0.468390 0.748369 0.122714 Sn\n0.968390 0.751631 0.377286 Sn\n0.468390 0.248369 0.377286 Sn\n0.031610 0.248369 0.622714 Sn\n0.531610 0.751631 0.622714 Sn\n0.531610 0.251631 0.877286 Sn\n0.031610 0.748369 0.877286 Sn\n0.250000 0.458170 0.000000 S\n0.750000 0.541830 0.000000 S\n0.606243 0.099702 0.144809 S\n0.106243 0.900298 0.144809 S\n0.106243 0.400298 0.355191 S\n0.606243 0.599702 0.355191 S\n0.750000 0.041830 0.500000 S\n0.250000 0.958170 0.500000 S\n0.393757 0.400298 0.644809 S\n0.893757 0.599702 0.644809 S\n0.893757 0.099702 0.855191 S\n0.393757 0.900298 0.855191 S\n0.577101 0.130904 0.031213 O\n0.077101 0.869096 0.031213 O\n0.361620 0.547612 0.056339 O\n0.861620 0.452388 0.056339 O\n0.179169 0.364943 0.082789 O\n0.679169 0.635057 0.082789 O\n0.114460 0.061191 0.162352 O\n0.614460 0.938809 0.162352 O\n0.749654 0.161984 0.180504 O\n0.249654 0.838016 0.180504 O\n0.982487 0.837303 0.209202 O\n0.482487 0.162697 0.209202 O\n0.982487 0.337303 0.290798 O\n0.482487 0.662697 0.290798 O\n0.749654 0.661984 0.319496 O\n0.249654 0.338016 0.319496 O\n0.614460 0.438809 0.337648 O\n0.114460 0.561191 0.337648 O\n0.679169 0.135057 0.417211 O\n0.179169 0.864943 0.417211 O\n0.361620 0.047612 0.443661 O\n0.861620 0.952388 0.443661 O\n0.577101 0.630904 0.468787 O\n0.077101 0.369096 0.468787 O\n0.422899 0.369096 0.531213 O\n0.922899 0.630904 0.531213 O\n0.138380 0.047612 0.556339 O\n0.638380 0.952388 0.556339 O\n0.820831 0.135057 0.582789 O\n0.320831 0.864943 0.582789 O\n0.885540 0.438809 0.662352 O\n0.385540 0.561191 0.662352 O\n0.250346 0.338016 0.680504 O\n0.750346 0.661984 0.680504 O\n0.517513 0.337303 0.709202 O\n0.017513 0.662697 0.709202 O\n0.017513 0.162697 0.790798 O\n0.517513 0.837303 0.790798 O\n0.750346 0.161984 0.819496 O\n0.250346 0.838016 0.819496 O\n0.385540 0.061191 0.837648 O\n0.885540 0.938809 0.837648 O\n0.320831 0.364943 0.917211 O\n0.820831 0.635057 0.917211 O\n0.638380 0.452388 0.943661 O\n0.138380 0.547612 0.943661 O\n0.922899 0.130904 0.968787 O\n0.422899 0.869096 0.968787 O\n",
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"elements": [
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"volume": 1050.8872225629239,
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"formula_full": "Sn8 S12 O48",
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"spacegroup": 60
},
{
"id": "mp-25963",
"created_at": "2022-09-04T14:48:01.771417Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n5.724153 4.046127 0.000000\n-5.724153 4.046127 0.000000\n0.000000 0.339303 9.610757\nLi Fe P O\n2 2 8 24\ndirect\n0.834264 0.165736 0.250000 Li\n0.165736 0.834264 0.750000 Li\n0.885139 0.114861 0.750000 Fe\n0.114861 0.885139 0.250000 Fe\n0.729929 0.376783 0.966922 P\n0.623217 0.270071 0.533078 P\n0.721172 0.798925 0.028201 P\n0.376783 0.729929 0.466922 P\n0.270071 0.623217 0.033078 P\n0.798925 0.721172 0.528201 P\n0.201075 0.278828 0.471799 P\n0.278828 0.201075 0.971799 P\n0.935771 0.719148 0.406288 O\n0.269648 0.715009 0.894216 O\n0.730352 0.284991 0.105784 O\n0.853275 0.893777 0.148928 O\n0.352310 0.869126 0.351306 O\n0.280852 0.064229 0.093712 O\n0.284991 0.730352 0.605784 O\n0.498420 0.691041 0.093418 O\n0.308959 0.501580 0.406582 O\n0.380292 0.212857 0.531837 O\n0.691041 0.498420 0.593418 O\n0.130874 0.647690 0.148694 O\n0.146725 0.106223 0.851072 O\n0.869126 0.352310 0.851306 O\n0.893777 0.853275 0.648928 O\n0.619708 0.787143 0.468163 O\n0.787143 0.619708 0.968163 O\n0.106223 0.146725 0.351072 O\n0.501580 0.308959 0.906582 O\n0.715009 0.269648 0.394216 O\n0.212857 0.380292 0.031837 O\n0.719148 0.935771 0.906288 O\n0.647690 0.130874 0.648694 O\n0.064229 0.280852 0.593712 O\n",
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],
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"formula_full": "Li2 Fe2 P8 O24",
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"spacegroup": 15
},
{
"id": "mp-1147634",
"created_at": "2022-09-04T14:48:01.811784Z",
"structure_string": "Li20 Zn14 P16 S64\n1.0\n11.638127 0.000000 0.000000\n0.003021 11.643825 0.000000\n0.012315 0.005231 18.390799\nLi Zn P S\n20 14 16 64\ndirect\n0.008113 0.250506 0.626114 Li\n0.250926 0.501075 0.872165 Li\n0.501451 0.501198 0.747083 Li\n0.999261 0.502253 0.749643 Li\n0.495912 0.000932 0.749495 Li\n0.002916 0.995635 0.752751 Li\n0.249799 0.749418 0.499455 Li\n0.499970 0.500321 0.250492 Li\n0.749702 0.750505 0.499672 Li\n0.999973 0.500038 0.250083 Li\n0.253060 0.249313 0.496075 Li\n0.500015 0.000049 0.250090 Li\n0.746676 0.249928 0.496874 Li\n0.999986 0.999853 0.249648 Li\n0.250711 0.753343 0.001422 Li\n0.750394 0.750114 0.002444 Li\n0.249521 0.246808 0.001848 Li\n0.749565 0.249788 0.002737 Li\n0.253564 0.247438 0.749539 Li\n0.249211 0.754179 0.746285 Li\n0.748035 0.251271 0.753512 Zn\n0.749491 0.748917 0.751066 Zn\n0.496110 0.497556 0.500822 Zn\n0.750036 0.249765 0.249836 Zn\n0.003492 0.504733 0.498119 Zn\n0.249932 0.249969 0.250031 Zn\n0.497678 0.998063 0.501275 Zn\n0.749696 0.750303 0.249998 Zn\n0.002070 0.999645 0.498605 Zn\n0.250405 0.750038 0.250205 Zn\n0.503282 0.500306 0.001608 Zn\n0.996922 0.499787 0.001792 Zn\n0.500628 0.000983 0.998823 Zn\n0.999483 0.998779 0.999060 Zn\n0.750286 0.498571 0.625405 P\n0.248374 0.498285 0.624387 P\n0.751377 0.000454 0.623816 P\n0.249571 0.001440 0.626030 P\n0.500363 0.749790 0.375234 P\n0.750033 0.500075 0.126256 P\n0.999690 0.750393 0.374232 P\n0.250066 0.499953 0.124726 P\n0.500183 0.249776 0.374450 P\n0.749929 0.000072 0.125221 P\n0.999431 0.250204 0.374787 P\n0.249957 0.999916 0.125112 P\n0.500356 0.753788 0.873692 P\n0.999405 0.744481 0.876881 P\n0.500562 0.255509 0.877082 P\n0.999643 0.246604 0.873668 P\n0.640200 0.103817 0.566788 S\n0.140688 0.107549 0.561873 S\n0.640472 0.600147 0.566094 S\n0.140045 0.605102 0.565812 S\n0.388647 0.353532 0.317095 S\n0.638451 0.103665 0.068056 S\n0.888550 0.354030 0.317404 S\n0.137771 0.102522 0.067683 S\n0.389260 0.853332 0.317365 S\n0.639257 0.604717 0.069316 S\n0.888596 0.854255 0.316988 S\n0.139794 0.603335 0.066060 S\n0.393715 0.357229 0.816217 S\n0.889664 0.354464 0.817477 S\n0.391175 0.854428 0.817853 S\n0.890169 0.848990 0.818159 S\n0.349489 0.603291 0.684405 S\n0.853651 0.610161 0.681915 S\n0.354666 0.109663 0.680039 S\n0.854330 0.111266 0.685655 S\n0.104163 0.860545 0.431573 S\n0.353738 0.610869 0.182215 S\n0.603736 0.861416 0.432561 S\n0.854175 0.611241 0.183202 S\n0.103186 0.360314 0.433024 S\n0.353320 0.111349 0.182664 S\n0.602758 0.362243 0.431647 S\n0.853843 0.111206 0.182634 S\n0.102781 0.858091 0.933131 S\n0.604619 0.857558 0.936112 S\n0.102677 0.359810 0.935055 S\n0.607380 0.361828 0.935716 S\n0.861917 0.396178 0.563846 S\n0.356577 0.392512 0.565075 S\n0.862906 0.897133 0.567053 S\n0.354961 0.896718 0.563690 S\n0.611491 0.646261 0.317472 S\n0.860885 0.395192 0.069381 S\n0.110867 0.646162 0.317029 S\n0.360386 0.396517 0.066144 S\n0.611739 0.146257 0.317108 S\n0.861419 0.896410 0.068018 S\n0.110586 0.146388 0.317387 S\n0.362105 0.897494 0.067608 S\n0.610876 0.645988 0.818016 S\n0.108502 0.644919 0.816106 S\n0.608408 0.149097 0.818448 S\n0.107540 0.146436 0.816048 S\n0.647091 0.386513 0.681703 S\n0.144471 0.390726 0.685110 S\n0.649166 0.891746 0.683621 S\n0.142914 0.894360 0.680018 S\n0.396550 0.638780 0.432638 S\n0.645853 0.388966 0.183317 S\n0.895255 0.639286 0.431430 S\n0.146181 0.389022 0.182238 S\n0.397623 0.137774 0.431640 S\n0.646163 0.888928 0.182759 S\n0.895818 0.139369 0.432848 S\n0.146590 0.888444 0.182699 S\n0.397699 0.640040 0.935452 S\n0.893047 0.637571 0.935572 S\n0.396729 0.142317 0.933326 S\n0.895509 0.142410 0.935761 S\n",
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],
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"formula_full": "Li20 Zn14 P16 S64",
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},
{
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"created_at": "2022-09-04T14:48:01.847005Z",
"structure_string": "La6 Sn8\n1.0\n2.284383 -6.007145 0.000000\n2.284383 6.007145 0.000000\n0.000000 0.000000 16.030259\nLa Sn\n6 8\ndirect\n0.671800 0.328200 0.097557 La\n0.957285 0.042715 0.250000 La\n0.671800 0.328200 0.402443 La\n0.328200 0.671800 0.597557 La\n0.042715 0.957285 0.750000 La\n0.328200 0.671800 0.902443 La\n0.000000 0.000000 0.000000 Sn\n0.383677 0.616323 0.107024 Sn\n0.227210 0.772790 0.250000 Sn\n0.383677 0.616323 0.392976 Sn\n0.000000 0.000000 0.500000 Sn\n0.616323 0.383677 0.607024 Sn\n0.772790 0.227210 0.750000 Sn\n0.616323 0.383677 0.892976 Sn\n",
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"formula_full": "La6 Sn8",
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{
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